EXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.32Å | 1.37Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.37Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | C03 | sing | 1.39Å | 1.29Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.28Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C09 | C13 | sing | 1.51Å | 1.53Å | |
| N11 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| N11 | C16 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | N17 | sing | 1.40Å | 1.41Å | |
| C17 | N17 | sing | 1.46Å | 1.48Å | |
| N17 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N20 | sing | 1.47Å | 1.49Å | |
| N20 | C21 | sing | 1.47Å | 1.48Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N02 | HN0A | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H07A | sing | 1.09Å | 1.10Å | |
| C07 | H07B | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H08A | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C09 | H09A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| N20 | HN20 | sing | 1.01Å | 1.00Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | C06 | 119.3° | 121.6° |
| N01 | C02 | N02 | 120.9° | 119.7° |
| N01 | C02 | C03 | 107.8° | 120.6° |
| N01 | C06 | C05 | 122.7° | 120.8° |
| N01 | C06 | C08 | 117.2° | 119.6° |
| N02 | C02 | C03 | 131.3° | 119.7° |
| C02 | N02 | HN02 | 109.5° | 120.0° |
| C02 | N02 | HN0A | 109.5° | 120.0° |
| C02 | C03 | C04 | 145.5° | 119.1° |
| C02 | C03 | H03 | 107.3° | 120.5° |
| C03 | C04 | C05 | 106.5° | 118.6° |
| C03 | C04 | C07 | 131.4° | 120.7° |
| C04 | C03 | H03 | 107.2° | 120.5° |
| C05 | C04 | C07 | 122.0° | 120.7° |
| C04 | C05 | C06 | 118.0° | 119.3° |
| C04 | C05 | H05 | 121.0° | 120.4° |
| C04 | C07 | H07 | 109.5° | 109.5° |
| C04 | C07 | H07A | 109.5° | 109.5° |
| C04 | C07 | H07B | 109.5° | 109.5° |
| C05 | C06 | C08 | 120.0° | 119.6° |
| C06 | C05 | H05 | 121.0° | 120.3° |
| C06 | C08 | C09 | 107.6° | 109.5° |
| C06 | C08 | H08 | 109.9° | 109.5° |
| C06 | C08 | H08A | 109.9° | 109.5° |
| C08 | C09 | C13 | 110.1° | 109.5° |
| C09 | C08 | H08 | 109.9° | 109.4° |
| C09 | C08 | H08A | 110.0° | 109.5° |
| C08 | C09 | H09 | 109.3° | 109.4° |
| C08 | C09 | H09A | 109.3° | 109.4° |
| C09 | C13 | C12 | 120.8° | 120.4° |
| C09 | C13 | C14 | 120.5° | 120.3° |
| C13 | C09 | H09 | 109.3° | 109.5° |
| C13 | C09 | H09A | 109.3° | 109.5° |
| C12 | N11 | C16 | 120.5° | 121.8° |
| N11 | C12 | C13 | 121.4° | 120.9° |
| N11 | C12 | H12 | 119.3° | 119.6° |
| N11 | C16 | C15 | 120.8° | 120.7° |
| N11 | C16 | H16 | 119.6° | 119.7° |
| C12 | C13 | C14 | 118.7° | 119.3° |
| C13 | C12 | H12 | 119.3° | 119.6° |
| C13 | C14 | C15 | 118.8° | 118.3° |
| C13 | C14 | H14 | 120.6° | 120.9° |
| C14 | C15 | C16 | 119.6° | 119.0° |
| C14 | C15 | N17 | 120.1° | 120.5° |
| C15 | C14 | H14 | 120.6° | 120.8° |
| C16 | C15 | N17 | 120.2° | 120.5° |
| C15 | C16 | H16 | 119.6° | 119.6° |
| C15 | N17 | C17 | 121.1° | 120.0° |
| C15 | N17 | C18 | 119.1° | 120.0° |
| C17 | N17 | C18 | 119.8° | 120.0° |
| N17 | C17 | H17 | 109.5° | 109.5° |
| N17 | C17 | H17A | 109.5° | 109.5° |
| N17 | C17 | H17B | 109.5° | 109.4° |
| N17 | C18 | C19 | 108.2° | 109.4° |
| N17 | C18 | H18 | 109.8° | 109.5° |
| N17 | C18 | H18A | 109.8° | 109.5° |
| C18 | C19 | N20 | 112.7° | 109.5° |
| C19 | C18 | H18 | 109.8° | 109.5° |
| C19 | C18 | H18A | 109.8° | 109.5° |
| C18 | C19 | H19 | 108.6° | 109.5° |
| C18 | C19 | H19A | 108.7° | 109.5° |
| C19 | N20 | C21 | 114.0° | 111.0° |
| N20 | C19 | H19 | 108.7° | 109.5° |
| N20 | C19 | H19A | 108.7° | 109.5° |
| C19 | N20 | HN20 | 108.3° | 111.0° |
| C21 | N20 | HN20 | 108.3° | 111.0° |
| N20 | C21 | H21 | 109.5° | 109.4° |
| N20 | C21 | H21A | 109.5° | 109.4° |
| N20 | C21 | H21B | 109.5° | 109.5° |
| HN02 | N02 | HN0A | 109.5° | 120.0° |
| H07 | C07 | H07A | 109.5° | 109.5° |
| H07 | C07 | H07B | 109.5° | 109.4° |
| H07A | C07 | H07B | 109.5° | 109.4° |
| H08 | C08 | H08A | 109.5° | 109.5° |
| H09 | C09 | H09A | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.4° | 109.4° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.4° |
| H21 | C21 | H21A | 109.4° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N02 | C03 | 178.3° | 179.9° |
| N01 | C02 | C03 | C04 | 1.5° | 0.0° |
| C02 | N01 | C06 | C05 | 1.2° | 0.1° |
| C02 | N01 | C06 | C08 | 179.2° | 180.0° |
| N01 | C02 | N02 | HN02 | 0.0° | 0.1° |
| N01 | C02 | N02 | HN0A | 120.0° | 180.0° |
| N01 | C02 | C03 | H03 | 178.6° | 180.0° |
| C06 | N01 | C02 | N02 | 178.7° | 180.0° |
| C06 | N01 | C02 | C03 | 0.0° | 0.1° |
| N01 | C06 | C05 | C04 | 1.6° | 0.1° |
| N01 | C06 | C05 | C08 | 179.5° | 180.0° |
| N01 | C06 | C08 | C09 | 87.2° | 55.0° |
| N01 | C06 | C05 | H05 | 178.4° | 180.0° |
| N01 | C06 | C08 | H08 | 32.5° | 65.0° |
| N01 | C06 | C08 | H08A | 153.0° | 175.0° |
| N02 | C02 | C03 | C04 | 179.9° | 179.9° |
| C02 | N02 | HN02 | HN0A | 120.0° | 179.9° |
| N02 | C02 | C03 | H03 | 0.1° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.1° | 0.0° |
| C02 | C03 | C04 | C07 | 179.5° | 180.0° |
| C03 | C02 | N02 | HN02 | 178.3° | 180.0° |
| C03 | C02 | N02 | HN0A | 58.3° | 0.1° |
| C03 | C04 | C05 | C07 | 179.5° | 180.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.1° |
| C03 | C04 | C05 | H05 | 179.4° | 179.9° |
| C03 | C04 | C07 | H07 | 89.6° | 90.0° |
| C03 | C04 | C07 | H07A | 150.4° | 150.0° |
| C03 | C04 | C07 | H07B | 30.4° | 30.0° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | C08 | 178.9° | 180.0° |
| C05 | C04 | C03 | H03 | 178.9° | 180.0° |
| C05 | C04 | C07 | H07 | 89.7° | 90.0° |
| C05 | C04 | C07 | H07A | 30.3° | 30.1° |
| C05 | C04 | C07 | H07B | 150.3° | 150.0° |
| C07 | C04 | C05 | C06 | 178.8° | 180.0° |
| C07 | C04 | C03 | H03 | 0.5° | 0.0° |
| C07 | C04 | C05 | H05 | 1.2° | 0.1° |
| C04 | C07 | H07 | H07A | 120.0° | 120.1° |
| C04 | C07 | H07 | H07B | 120.0° | 120.0° |
| C04 | C07 | H07A | H07B | 120.0° | 120.0° |
| C05 | C06 | C08 | C09 | 93.2° | 125.0° |
| C05 | C06 | C08 | H08 | 147.0° | 115.0° |
| C05 | C06 | C08 | H08A | 26.5° | 5.0° |
| C06 | C08 | C09 | H08 | 119.7° | 120.0° |
| C06 | C08 | C09 | H08A | 119.7° | 120.0° |
| C06 | C08 | C09 | C13 | 169.7° | 180.0° |
| C08 | C06 | C05 | H05 | 1.1° | 0.1° |
| C06 | C08 | H08 | H08A | 120.8° | 120.0° |
| C06 | C08 | C09 | H09 | 70.2° | 60.0° |
| C06 | C08 | C09 | H09A | 49.6° | 60.0° |
| C08 | C09 | C13 | H09 | 120.1° | 120.0° |
| C08 | C09 | C13 | H09A | 120.1° | 120.0° |
| C08 | C09 | C13 | C12 | 106.6° | 90.0° |
| C08 | C09 | C13 | C14 | 72.8° | 90.1° |
| C09 | C08 | H08 | H08A | 120.9° | 120.0° |
| C08 | C09 | H09 | H09A | 119.7° | 119.9° |
| C09 | C13 | C12 | N11 | 179.8° | 180.0° |
| C09 | C13 | C12 | C14 | 179.5° | 180.0° |
| C09 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C09 | C08 | H08 | 49.9° | 60.0° |
| C13 | C09 | C08 | H08A | 70.6° | 60.0° |
| C13 | C09 | H09 | H09A | 119.7° | 120.1° |
| C09 | C13 | C12 | H12 | 0.2° | 0.0° |
| C09 | C13 | C14 | H14 | 0.1° | 0.0° |
| N11 | C12 | C13 | H12 | 180.0° | 180.0° |
| N11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | N11 | C16 | C15 | 0.3° | 0.0° |
| C12 | N11 | C16 | H16 | 179.7° | 180.0° |
| C16 | N11 | C12 | C13 | 0.3° | 0.0° |
| N11 | C16 | C15 | C14 | 0.4° | 0.0° |
| N11 | C16 | C15 | H16 | 180.0° | 179.9° |
| N11 | C16 | C15 | N17 | 179.4° | 179.9° |
| C16 | N11 | C12 | H12 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C12 | C13 | C09 | H09 | 13.5° | 30.0° |
| C12 | C13 | C09 | H09A | 133.3° | 150.0° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | N17 | 179.9° | 180.0° |
| C14 | C13 | C09 | H09 | 167.1° | 150.0° |
| C14 | C13 | C09 | H09A | 47.3° | 30.0° |
| C14 | C13 | C12 | H12 | 179.2° | 180.0° |
| C14 | C15 | C16 | N17 | 179.8° | 179.9° |
| C14 | C15 | N17 | C17 | 4.6° | 0.1° |
| C14 | C15 | N17 | C18 | 175.5° | 180.0° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C16 | C15 | N17 | C17 | 175.6° | 180.0° |
| C16 | C15 | N17 | C18 | 4.3° | 0.1° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | N17 | C17 | C18 | 179.8° | 179.9° |
| C15 | N17 | C18 | C19 | 111.8° | 90.0° |
| N17 | C15 | C14 | H14 | 0.1° | 0.0° |
| N17 | C15 | C16 | H16 | 0.6° | 0.0° |
| C15 | N17 | C17 | H17 | 180.0° | 89.9° |
| C15 | N17 | C17 | H17A | 60.0° | 150.0° |
| C15 | N17 | C17 | H17B | 60.0° | 30.1° |
| C15 | N17 | C18 | H18 | 8.0° | 150.0° |
| C15 | N17 | C18 | H18A | 128.4° | 30.0° |
| C17 | N17 | C18 | C19 | 68.4° | 90.1° |
| N17 | C17 | H17 | H17A | 120.0° | 120.1° |
| N17 | C17 | H17 | H17B | 120.0° | 120.0° |
| N17 | C17 | H17A | H17B | 120.0° | 119.9° |
| C17 | N17 | C18 | H18 | 171.8° | 29.9° |
| C17 | N17 | C18 | H18A | 51.4° | 149.9° |
| N17 | C18 | C19 | H18 | 119.8° | 120.0° |
| N17 | C18 | C19 | H18A | 119.8° | 120.0° |
| N17 | C18 | C19 | N20 | 59.8° | 180.0° |
| C18 | N17 | C17 | H17 | 0.2° | 90.0° |
| C18 | N17 | C17 | H17A | 119.9° | 30.1° |
| C18 | N17 | C17 | H17B | 120.2° | 150.0° |
| N17 | C18 | H18 | H18A | 120.6° | 120.0° |
| N17 | C18 | C19 | H19 | 179.7° | 60.0° |
| N17 | C18 | C19 | H19A | 60.7° | 60.0° |
| C18 | C19 | N20 | H19 | 120.5° | 120.1° |
| C18 | C19 | N20 | H19A | 120.5° | 120.0° |
| C18 | C19 | N20 | C21 | 73.6° | 180.0° |
| C19 | C18 | H18 | H18A | 120.6° | 120.0° |
| C18 | C19 | H19 | H19A | 118.5° | 120.0° |
| C18 | C19 | N20 | HN20 | 165.7° | 56.0° |
| C19 | N20 | C21 | HN20 | 120.7° | 124.0° |
| N20 | C19 | C18 | H18 | 60.0° | 60.0° |
| N20 | C19 | C18 | H18A | 179.6° | 60.0° |
| N20 | C19 | H19 | H19A | 118.5° | 120.0° |
| C19 | N20 | C21 | H21 | 180.0° | 180.0° |
| C19 | N20 | C21 | H21A | 60.0° | 60.0° |
| C19 | N20 | C21 | H21B | 60.0° | 60.0° |
| C21 | N20 | C19 | H19 | 46.9° | 60.0° |
| C21 | N20 | C19 | H19A | 165.9° | 60.0° |
| N20 | C21 | H21 | H21A | 120.0° | 119.9° |
| N20 | C21 | H21 | H21B | 120.0° | 120.0° |
| N20 | C21 | H21A | H21B | 120.0° | 120.0° |
| H07 | C07 | H07A | H07B | 120.0° | 119.9° |
| H08 | C08 | C09 | H09 | 170.1° | NaN° |
| H08 | C08 | C09 | H09A | 70.1° | 60.1° |
| H08A | C08 | C09 | H09 | 49.5° | 60.0° |
| H08A | C08 | C09 | H09A | 169.3° | 180.0° |
| H17 | C17 | H17A | H17B | 120.0° | 119.9° |
| H18 | C18 | C19 | H19 | 60.5° | 180.0° |
| H18 | C18 | C19 | H19A | 179.5° | 60.0° |
| H18A | C18 | C19 | H19 | 59.9° | 60.0° |
| H18A | C18 | C19 | H19A | 59.1° | NaN° |
| H19 | C19 | N20 | HN20 | 73.8° | 176.0° |
| H19A | C19 | N20 | HN20 | 45.2° | 64.0° |
| HN20 | N20 | C21 | H21 | 59.3° | 56.1° |
| HN20 | N20 | C21 | H21A | 179.3° | 176.0° |
| HN20 | N20 | C21 | H21B | 60.7° | 64.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.1° |
